ID: ALA363437

Max Phase: Preclinical

Molecular Formula: C20H14BrNO4

Molecular Weight: 412.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1c2cc3c(cc2-c2c1c1ccccc1c(=O)n2CCCBr)OCO3

Standard InChI:  InChI=1S/C20H14BrNO4/c21-6-3-7-22-18-13-8-15-16(26-10-25-15)9-14(13)19(23)17(18)11-4-1-2-5-12(11)20(22)24/h1-2,4-5,8-9H,3,6-7,10H2

Standard InChI Key:  TYGOSYPUSXICQX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 412.24

Molecular Weight (Monoisotopic): 411.0106

AlogP: 3.73

#Rotatable Bonds: 3

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: 0.14

References

1. Nagarajan M, Morrell A, Fort BC, Meckley MR, Antony S, Kohlhagen G, Pommier Y, Cushman M..  (2004)  Synthesis and anticancer activity of simplified indenoisoquinoline topoisomerase I inhibitors lacking substituents on the aromatic rings.,  47  (23): [PMID:15509164] [10.1021/jm040025z]

Source

Source(1):

• Scientific Literature